EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E3A9WP7V4R
EPA CompTox	DTXSID90202874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E3A9WP7V4R

EPA CompTox

DTXSID90202874


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GWFCYDIAPRIMLA-UHFFFAOYSA-N
Smiles	CC1(C)c2ccccc2C(=O)c2c1cccc2
InChI	InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3

InChI Key

GWFCYDIAPRIMLA-UHFFFAOYSA-N

Smiles

CC1(C)c2ccccc2C(=O)c2c1cccc2

InChI

InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14O1
Molecular Weight	222.1
AlogP	3.56
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H14O1

Molecular Weight

222.1

AlogP

3.56

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5447-86-9
NORMAN SUSDAT
FDA SRS	E3A9WP7V4R
PubChem	79529
ChemSpider	71839.0

Resources

Reference

CAS NUMBER

5447-86-9

NORMAN SUSDAT

FDA SRS

E3A9WP7V4R

PubChem

79529

ChemSpider

71839.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

10,10-DIMETHYLANTHRACEN-9(10H)-ONE

Structure

Physicochemical Descriptors

Cross References